Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 06:06:33 UTC |
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Updated at | 2022-09-07 06:06:33 UTC |
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NP-MRD ID | NP0245137 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 1',4',6'-trimethyl-3'-oxaspiro[cyclopropane-1,5'-tricyclo[6.2.1.0⁴,⁹]undecan]-6'-en-8'-ol |
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Description | 1',4',6'-Trimethyl-3'-oxaspiro[cyclopropane-1,5'-tricyclo[6.2.1.0⁴,⁹]Undecan]-6'-en-8'-ol belongs to the class of organic compounds known as illudanes and illudins. These are sesquiterpenoids containing either the illudane moiety (based on a 3,6,6,7b-tetramethyl-decahydro-1H-cyclobuta[e]indene ring system), the illudin moiety (2',2',4',6'-tetramethyl-octahydrospiro[cyclopropane-1,5'-indene]), or a derivative thereof. 1',4',6'-trimethyl-3'-oxaspiro[cyclopropane-1,5'-tricyclo[6.2.1.0⁴,⁹]undecan]-6'-en-8'-ol is found in Cyathus bulleri. 1',4',6'-Trimethyl-3'-oxaspiro[cyclopropane-1,5'-tricyclo[6.2.1.0⁴,⁹]Undecan]-6'-en-8'-ol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1=CC2(O)CC3(C)CC2C(C)(OC3)C11CC1 InChI=1S/C15H22O2/c1-10-6-15(16)8-12(2)7-11(15)13(3,17-9-12)14(10)4-5-14/h6,11,16H,4-5,7-9H2,1-3H3 |
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Synonyms | Not Available |
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Chemical Formula | C15H22O2 |
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Average Mass | 234.3390 Da |
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Monoisotopic Mass | 234.16198 Da |
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IUPAC Name | 1',4',6'-trimethyl-3'-oxaspiro[cyclopropane-1,5'-tricyclo[6.2.1.0⁴,⁹]undecan]-6'-en-8'-ol |
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Traditional Name | 1',4',6'-trimethyl-3'-oxaspiro[cyclopropane-1,5'-tricyclo[6.2.1.0⁴,⁹]undecan]-6'-en-8'-ol |
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CAS Registry Number | Not Available |
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SMILES | CC1=CC2(O)CC3(C)CC2C(C)(OC3)C11CC1 |
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InChI Identifier | InChI=1S/C15H22O2/c1-10-6-15(16)8-12(2)7-11(15)13(3,17-9-12)14(10)4-5-14/h6,11,16H,4-5,7-9H2,1-3H3 |
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InChI Key | IRAZMEBBMCFGMQ-UHFFFAOYSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as illudanes and illudins. These are sesquiterpenoids containing either the illudane moiety (based on a 3,6,6,7b-tetramethyl-decahydro-1H-cyclobuta[e]indene ring system), the illudin moiety (2',2',4',6'-tetramethyl-octahydrospiro[cyclopropane-1,5'-indene]), or a derivative thereof. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Sesquiterpenoids |
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Direct Parent | Illudanes and illudins |
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Alternative Parents | |
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Substituents | - Illudine sesquiterpenoid
- Oxepane
- Oxane
- Tertiary alcohol
- Cyclic alcohol
- Oxacycle
- Organoheterocyclic compound
- Ether
- Dialkyl ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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